Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Ethanesulfonic Acid

Graphical representations:


View large 3D structure

Molecular Formula: C2H5O3S-

Natural Isotopic Abundance Mass: 109.1243

Mono-Isotopic Molecular Masses:

  • C12N14: 108.9959397168
  • C13N14: 111.0026493924
  • C12N15: 108.9959397168
  • C13N15: 111.0026493924

InChI string: InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1

PubChem Compound (CID): 3717105 16211027
CAS Registry number: 594-45-6
ChemSpider: 2948187 17339094
NMRShiftDB: 20107078
BioCyc: CPD-10434
ZINC: ZINC03861350
ChemDB: 4532329
PDB Compound ID: ESA

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,